Natural Product: ENC002318

NPs Basic Information

Download MOL File
Name
6-Ethyl-5-hydroxy-2,7-dimethoxynaphthalene-1,4-dione
Molecular Formula C14H14O5
IUPAC Name*
6-ethyl-5-hydroxy-2,7-dimethoxynaphthalene-1,4-dione
SMILES
CCC1=C(C=C2C(=C1O)C(=O)C=C(C2=O)OC)OC
InChI
InChI=1S/C14H14O5/c1-4-7-10(18-2)5-8-12(14(7)17)9(15)6-11(19-3)13(8)16/h5-6,17H,4H2,1-3H3
InChIKey
KRSHMRFACGPISX-UHFFFAOYSA-N
Synonyms
15254-86-1; 6-Ethyl-5-hydroxy-2,7-dimethoxynaphthalene-1,4-dione; 6-Ethyl-2,7-dimethoxyjuglone; 1,4-Naphthalenedione, 6-ethyl-5-hydroxy-2,7-dimethoxy-; 6-Ethyl-2,7-dimethoxyjuglone; 6-Ethyl-5-hydroxy-2,7-dimethoxy-1,4-naphthoquinone; 6-Ethyl-2,7-dimethoxyjuglon; CHEMBL2204404; DTXSID90567677; HY-N10233; BS-1499; CS-0371853; 2,7-dimethoxy-6-ethyl-5-hydroxy-1,4-naphthoquinone; 6-ethyl-5-hydroxy-2,7-dimethoxy-1,4-dihydronaphthalene-1,4-dione
CAS 15254-86-1
PubChem CID 15061180
ChEMBL ID CHEMBL2204404
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Naphthalenes
        • Subclass: Naphthoquinones
          • Direct Parent: Naphthoquinones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 262.26 ALogp: 2.6
HBD: 1 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 72.8 Aromatic Rings: 2
Heavy Atoms: 19 QED Weighted: 0.906

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.953 MDCK Permeability: 0.00001200
Pgp-inhibitor: 0.01 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.021 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.009 Plasma Protein Binding (PPB): 96.21%
Volume Distribution (VD): 0.57 Fu: 10.89%

ADMET: Metabolism

CYP1A2-inhibitor: 0.93 CYP1A2-substrate: 0.953
CYP2C19-inhibitor: 0.04 CYP2C19-substrate: 0.381
CYP2C9-inhibitor: 0.186 CYP2C9-substrate: 0.797
CYP2D6-inhibitor: 0.291 CYP2D6-substrate: 0.703
CYP3A4-inhibitor: 0.164 CYP3A4-substrate: 0.209

ADMET: Excretion

Clearance (CL): 11.766 Half-life (T1/2): 0.807

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.042
Drug-inuced Liver Injury (DILI): 0.835 AMES Toxicity: 0.52
Rat Oral Acute Toxicity: 0.372 Maximum Recommended Daily Dose: 0.853
Skin Sensitization: 0.91 Carcinogencity: 0.193
Eye Corrosion: 0.08 Eye Irritation: 0.943
Respiratory Toxicity: 0.679
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC005330 1.000 D0C1SF 0.318
ENC005150 1.000 D06GCK 0.290
ENC005329 0.705 D0F4ZY 0.280
ENC005160 0.705 D0G4KG 0.268
ENC005149 0.705 D02LZB 0.260
ENC003355 0.672 D09DHY 0.260
ENC002319 0.623 D07ESC 0.255
ENC005529 0.529 D0AO5H 0.253
ENC004188 0.515 D0N1FS 0.253
ENC005342 0.472 D06QKV 0.247
*Note: the compound similarity was calculated by RDKIT.